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ENAMINE-ZINC06651239

 MMsINC code: MMs01692065
Type: Neutral
Formula: C13H20N4O3S
SMILES:   S=C1N(CC)C(=O)C(=CNCCNC(=O)C)C(=O)N1CC
InChI:   InChI=1/C13H20N4O3S/c1-4-16-11(19)10(8-14-6-7-15-9(3)18)12(20)17(5-2)13(16)21/h8,14H,4-7H2,1-3H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=42.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.394 g/mol  logS: -2.45254  SlogP: -0.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275102  Sterimol/B1: 2.13624  Sterimol/B2: 2.21759  Sterimol/B3: 3.51741
  Sterimol/B4: 8.31536  Sterimol/L: 17.0688 
 
 Surface and Volume Properties
  Accessible surface: 563.584  Positive charged surface: 370.382  Negative charged surface: 193.202  Volume: 290.5
  Hydrophobic surface: 356.134  Hydrophilic surface: 207.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.